3. Structures
3.1 2D structure
3.2 3D structure
-1
-2
-3
39 41 0 0 0 0 0 0 0999 V2000
6.3903 -1.4293 -1.1451 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7712 0.1782 0.2319 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3274 0.1209 0.1586 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5550 0.2893 0.3746 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0434 0.3484 0.4502 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4563 0.0092 0.0160 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4929 -0.9375 0.6561 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4414 1.3496 -0.1209 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8847 -0.8820 0.7274 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8333 1.4052 -0.0496 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4280 1.2764 0.3584 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3091 -1.0904 -0.1124 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8199 1.2205 0.2870 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7009 -1.1462 -0.1836 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9000 -0.0491 -0.0598 C 0 0 0 0 0 0 0 0 0 0 0 0
6.7255 -0.0786 -0.8529 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.5698 -1.2208 0.2924 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6219 1.0660 -0.4847 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.9617 -1.2774 0.2195 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.0137 1.0096 -0.5577 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.6836 -0.1621 -0.2055 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3857 -0.2993 1.2679 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3645 1.3638 0.7134 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0130 -1.8604 0.9700 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9241 2.2326 -0.4860 H 0 0 0 0 0 0 0 0 0 0 0 0
4.4342 -1.7563 1.0664 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3451 2.3205 -0.3352 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0223 2.2332 0.6083 H 0 0 0 0 0 0 0 0 0 0 0 0
0.2392 -2.0071 -0.3116 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3684 2.1373 0.4856 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.1509 -2.1030 -0.4341 H 0 0 0 0 0 0 0 0 0 0 0 0
7.8127 -0.0048 -0.7499 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4048 0.5488 -1.6911 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0527 -2.1036 0.6580 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1424 1.9894 -0.7979 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.4844 -2.1872 0.5000 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.5761 1.8755 -0.8949 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.7673 -0.2060 -0.2623 H 0 0 0 0 0 0 0 0 0 0 0 0
6.8438 -1.6626 -1.9729 H 0 0 0 0 0 0 0 0 0 0 0 0
1 16 1 0 0 0 0
1 39 1 0 0 0 0
2 3 1 0 0 0 0
2 7 2 0 0 0 0
2 8 1 0 0 0 0
3 11 2 0 0 0 0
3 12 1 0 0 0 0
4 5 1 0 0 0 0
4 9 2 0 0 0 0
4 10 1 0 0 0 0
5 16 1 0 0 0 0
5 22 1 0 0 0 0
5 23 1 0 0 0 0
6 13 2 0 0 0 0
6 14 1 0 0 0 0
6 15 1 0 0 0 0
7 9 1 0 0 0 0
7 24 1 0 0 0 0
8 10 2 0 0 0 0
8 25 1 0 0 0 0
9 26 1 0 0 0 0
10 27 1 0 0 0 0
11 13 1 0 0 0 0
11 28 1 0 0 0 0
12 14 2 0 0 0 0
12 29 1 0 0 0 0
13 30 1 0 0 0 0
14 31 1 0 0 0 0
15 17 2 0 0 0 0
15 18 1 0 0 0 0
16 32 1 0 0 0 0
16 33 1 0 0 0 0
17 19 1 0 0 0 0
17 34 1 0 0 0 0
18 20 2 0 0 0 0
18 35 1 0 0 0 0
19 21 2 0 0 0 0
19 36 1 0 0 0 0
20 21 1 0 0 0 0
20 37 1 0 0 0 0
21 38 1 0 0 0 0
4. International Nomenclature & Identifiers
4.1 IUPAC Name
2-[4-(4-phenylphenyl)phenyl]ethanol
4.2 InChI
InChI=1S/C20H18O/c21-15-14-16-6-8-18(9-7-16)20-12-10-19(11-13-20)17-4-2-1-3-5-17/h1-13,21H,14-15H2
4.3 InChIKey
KPWDIACHGJQASD-UHFFFAOYSA-N
4.4 Canonical SMILES
C1=CC=C(C=C1)C2=CC=C(C=C2)C3=CC=C(C=C3)CCO
4.5 Isomeric SMILES
-
4.6 SDF file
5. Spectroscopic data
5.1 13C nuclear magnetic resonance (13C NMR)
5.2 1H nuclear magnetic resonance (1H NMR)
5.3 Mass spectrometry (MS)
5.4 Infrared spectroscopy (IR)
5.5 Ultraviolet/visible spectroscopy (UV/Vis)
